data_R15
# 
_chem_comp.id                                    R15 
_chem_comp.name                                  "N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C21 H26 Cl2 N4 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        565.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R15 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2JJK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
R15 S1   S1   S  0 1 N N N 8.743  59.974 30.423 8.743  59.974 30.423 S1   R15 1  
R15 S2   S2   S  0 1 N N N 16.985 59.047 19.494 16.985 59.047 19.494 S2   R15 2  
R15 N3   N3   N  0 1 N N N 16.459 60.007 20.802 16.459 60.007 20.802 N3   R15 3  
R15 N5   N5   N  0 1 N N N 8.854  60.312 28.785 8.854  60.312 28.785 N5   R15 4  
R15 C7   C7   C  0 1 N N N 9.195  59.304 27.889 9.195  59.304 27.889 C7   R15 5  
R15 C8   C8   C  0 1 N N N 16.552 59.533 22.111 16.552 59.533 22.111 C8   R15 6  
R15 C9   C9   C  0 1 Y N N 7.249  59.071 30.721 7.249  59.071 30.721 C9   R15 7  
R15 C10  C10  C  0 1 Y N N 18.743 58.853 19.483 18.743 58.853 19.483 C10  R15 8  
R15 O11  O11  O  0 1 N N N 9.890  59.143 30.769 9.890  59.143 30.769 O11  R15 9  
R15 O12  O12  O  0 1 N N N 16.401 57.728 19.638 16.401 57.728 19.638 O12  R15 10 
R15 O13  O13  O  0 1 N N N 16.669 59.781 18.263 16.669 59.781 18.263 O13  R15 11 
R15 O14  O14  O  0 1 N N N 8.675  61.243 31.185 8.675  61.243 31.185 O14  R15 12 
R15 C15  C15  C  0 1 Y N N 7.299  57.695 30.918 7.299  57.695 30.918 C15  R15 13 
R15 C17  C17  C  0 1 Y N N 19.327 57.644 19.871 19.327 57.644 19.871 C17  R15 14 
R15 O19  O19  O  0 1 N N N 9.402  58.126 28.225 9.402  58.126 28.225 O19  R15 15 
R15 O20  O20  O  0 1 N N N 17.014 58.394 22.391 17.014 58.394 22.391 O20  R15 16 
R15 N21  N21  N  0 1 N N N 9.250  59.765 26.593 9.250  59.765 26.593 N21  R15 17 
R15 N22  N22  N  0 1 N N N 16.090 60.442 23.059 16.090 60.442 23.059 N22  R15 18 
R15 C23  C23  C  0 1 Y N N 6.130  56.990 31.151 6.130  56.990 31.151 C23  R15 19 
R15 C24  C24  C  0 1 Y N N 20.706 57.520 19.841 20.706 57.520 19.841 C24  R15 20 
R15 CL25 CL25 CL 0 0 N N N 6.216  55.275 31.394 6.216  55.275 31.394 CL25 R15 21 
R15 CL26 CL26 CL 0 0 N N N 21.452 56.018 20.310 21.452 56.018 20.310 CL26 R15 22 
R15 C27  C27  C  0 1 Y N N 6.029  59.723 30.766 6.029  59.723 30.766 C27  R15 23 
R15 C29  C29  C  0 1 Y N N 19.531 59.914 19.050 19.531 59.914 19.050 C29  R15 24 
R15 C31  C31  C  0 1 Y N N 4.854  59.022 31.014 4.854  59.022 31.014 C31  R15 25 
R15 C33  C33  C  0 1 Y N N 20.906 59.784 19.037 20.906 59.784 19.037 C33  R15 26 
R15 C41  C41  C  0 1 Y N N 4.911  57.644 31.203 4.911  57.644 31.203 C41  R15 27 
R15 C43  C43  C  0 1 Y N N 21.492 58.585 19.429 21.492 58.585 19.429 C43  R15 28 
R15 C35  C35  C  0 1 N N N 16.094 60.134 24.484 16.094 60.134 24.484 C35  R15 29 
R15 C38  C38  C  0 1 N N N 9.958  59.016 25.560 9.958  59.016 25.560 C38  R15 30 
R15 C45  C45  C  0 1 N N N 15.064 59.038 24.782 15.064 59.038 24.782 C45  R15 31 
R15 C48  C48  C  0 1 N N N 11.465 58.977 25.837 11.465 58.977 25.837 C48  R15 32 
R15 C51  C51  C  0 1 N N N 14.410 59.203 26.156 14.410 59.203 26.156 C51  R15 33 
R15 C54  C54  C  0 1 N N N 12.170 60.296 25.503 12.170 60.296 25.503 C54  R15 34 
R15 C57  C57  C  0 1 N N N 13.499 60.429 26.254 13.499 60.429 26.254 C57  R15 35 
R15 H5   H5   H  0 1 N N N 8.675  61.238 28.452 8.675  61.238 28.452 H5   R15 36 
R15 H3   H3   H  0 1 N N N 16.081 60.917 20.629 16.081 60.917 20.629 H3   R15 37 
R15 H21  H21  H  0 1 N N N 8.798  60.625 26.356 8.798  60.625 26.356 H21  R15 38 
R15 H22  H22  H  0 1 N N N 15.746 61.330 22.754 15.746 61.330 22.754 H22  R15 39 
R15 H15  H15  H  0 1 N N N 8.247  57.178 30.889 8.247  57.178 30.889 H15  R15 40 
R15 H27  H27  H  0 1 N N N 5.989  60.790 30.606 5.989  60.790 30.606 H27  R15 41 
R15 H17  H17  H  0 1 N N N 18.711 56.817 20.190 18.711 56.817 20.190 H17  R15 42 
R15 H29  H29  H  0 1 N N N 19.070 60.835 18.725 19.070 60.835 18.726 H29  R15 43 
R15 H381 1H38 H  0 0 N N N 9.573  57.986 25.540 9.573  57.986 25.540 H381 R15 44 
R15 H382 2H38 H  0 0 N N N 9.794  59.514 24.593 9.794  59.514 24.593 H382 R15 45 
R15 H351 1H35 H  0 0 N N N 17.094 59.784 24.778 17.094 59.784 24.778 H351 R15 46 
R15 H352 2H35 H  0 0 N N N 15.835 61.040 25.052 15.835 61.040 25.052 H352 R15 47 
R15 H41  H41  H  0 1 N N N 4.005  57.086 31.390 4.005  57.086 31.390 H41  R15 48 
R15 H43  H43  H  0 1 N N N 22.567 58.483 19.412 22.567 58.483 19.412 H43  R15 49 
R15 H31  H31  H  0 1 N N N 3.908  59.541 31.059 3.908  59.541 31.059 H31  R15 50 
R15 H33  H33  H  0 1 N N N 21.525 60.612 18.723 21.525 60.612 18.723 H33  R15 51 
R15 H451 1H45 H  0 0 N N N 14.277 59.082 24.015 14.277 59.082 24.015 H451 R15 52 
R15 H452 2H45 H  0 0 N N N 15.591 58.072 24.776 15.591 58.072 24.776 H452 R15 53 
R15 H481 1H48 H  0 0 N N N 11.614 58.767 26.906 11.614 58.766 26.906 H481 R15 54 
R15 H482 2H48 H  0 0 N N N 11.899 58.198 25.194 11.899 58.198 25.194 H482 R15 55 
R15 H511 1H51 H  0 0 N N N 13.803 58.308 26.357 13.803 58.308 26.357 H511 R15 56 
R15 H512 2H51 H  0 0 N N N 15.219 59.339 26.888 15.219 59.339 26.889 H512 R15 57 
R15 H541 1H54 H  0 0 N N N 12.369 60.327 24.422 12.369 60.327 24.422 H541 R15 58 
R15 H542 2H54 H  0 0 N N N 11.515 61.125 25.809 11.515 61.125 25.809 H542 R15 59 
R15 H571 1H57 H  0 0 N N N 13.270 60.594 27.317 13.270 60.594 27.317 H571 R15 60 
R15 H572 2H57 H  0 0 N N N 14.043 61.264 25.788 14.043 61.264 25.788 H572 R15 61 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
R15 S1  N5   SING N N 1  
R15 S1  C9   SING N N 2  
R15 S1  O11  DOUB N N 3  
R15 S1  O14  DOUB N N 4  
R15 S2  N3   SING N N 5  
R15 S2  C10  SING N N 6  
R15 S2  O12  DOUB N N 7  
R15 S2  O13  DOUB N N 8  
R15 N3  C8   SING N N 9  
R15 N5  C7   SING N N 10 
R15 C7  O19  DOUB N N 11 
R15 C7  N21  SING N N 12 
R15 C8  O20  DOUB N N 13 
R15 C8  N22  SING N N 14 
R15 C9  C15  SING N N 15 
R15 C9  C27  DOUB N N 16 
R15 C10 C17  SING Y N 17 
R15 C10 C29  DOUB Y N 18 
R15 C15 C23  DOUB Y N 19 
R15 C17 C24  DOUB Y N 20 
R15 N21 C38  SING Y N 21 
R15 N22 C35  SING N N 22 
R15 C23 CL25 SING Y N 23 
R15 C23 C41  SING N N 24 
R15 C24 CL26 SING N N 25 
R15 C24 C43  SING N N 26 
R15 C27 C31  SING N N 27 
R15 C29 C33  SING N N 28 
R15 C31 C41  DOUB N N 29 
R15 C33 C43  DOUB Y N 30 
R15 C35 C45  SING N N 31 
R15 C38 C48  SING Y N 32 
R15 C45 C51  SING Y N 33 
R15 C48 C54  SING N N 34 
R15 C51 C57  SING Y N 35 
R15 C54 C57  SING N N 36 
R15 N5  H5   SING Y N 37 
R15 N3  H3   SING N N 38 
R15 N21 H21  SING Y N 39 
R15 N22 H22  SING N N 40 
R15 C15 H15  SING N N 41 
R15 C27 H27  SING N N 42 
R15 C17 H17  SING N N 43 
R15 C29 H29  SING N N 44 
R15 C38 H381 SING N N 45 
R15 C38 H382 SING N N 46 
R15 C35 H351 SING N N 47 
R15 C35 H352 SING N N 48 
R15 C41 H41  SING N N 49 
R15 C43 H43  SING N N 50 
R15 C31 H31  SING N N 51 
R15 C33 H33  SING N N 52 
R15 C45 H451 SING N N 53 
R15 C45 H452 SING N N 54 
R15 C48 H481 SING N N 55 
R15 C48 H482 SING N N 56 
R15 C51 H511 SING N N 57 
R15 C51 H512 SING N N 58 
R15 C54 H541 SING N N 59 
R15 C54 H542 SING N N 60 
R15 C57 H571 SING N N 61 
R15 C57 H572 SING N N 62 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
R15 SMILES           ACDLabs              10.04 O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(Cl)c2                                                                                                                              
R15 InChI            InChI                1.02b InChI=1/C21H26Cl2N4O6S2/c22-16-8-6-10-18(14-16)34(30,31)26-20(28)24-12-4-2-1-3-5-13-25-21(29)27-35(32,33)19-11-7-9-17(23)15-19/h6-11,14-15H,1-5,12-13H2,(H2,24,26,28)(H2,25,27,29)/f/h24-27H 
R15 InChIKey         InChI                1.02b WYYQITAYQRQOJA-DNIFXNDOCY                                                                                                                                                                    
R15 SMILES_CANONICAL CACTVS               3.341 Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2                                                                                                                          
R15 SMILES           CACTVS               3.341 Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2                                                                                                                          
R15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl                                                                                                                            
R15 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl                                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
R15 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)"                 
R15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(3-chlorophenyl)sulfonyl-3-[7-[(3-chlorophenyl)sulfonylcarbamoylamino]heptyl]urea 
# 
